2-methylsulfonyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine

C20H16F3N7O3S — CID 53372163

IUPAC2-methylsulfonyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine
SMILESCS(=O)(=O)c1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)n1
InChIInChI=1S/C20H16F3N7O3S/c1-34(31,32)19-26-15(24)10-16(27-19)33-14-7-5-11(6-8-14)17-28-18(30-29-17)25-13-4-2-3-12(9-13)20(21,22)23/h2-10H,1H3,(H2,24,26,27)(H2,25,28,29,30)
InChIKeyMPFWBCUUZXOQDH-UHFFFAOYSA-N
MW491.46 g/mol
LogP3.80
Rot. Bonds6

About 2-methylsulfonyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine

2-methylsulfonyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine (PubChem CID 53372163) has the molecular formula C20H16F3N7O3S and a molecular weight of 491.46 g/mol. Its IUPAC name is 2-methylsulfonyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methylsulfonyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine
PubChem CID53372163
Molecular FormulaC20H16F3N7O3S
Molecular Weight491.46 g/mol
Exact Mass491.10
IUPAC Name2-methylsulfonyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine
SMILESCS(=O)(=O)c1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)n1
InChIInChI=1S/C20H16F3N7O3S/c1-34(31,32)19-26-15(24)10-16(27-19)33-14-7-5-11(6-8-14)17-28-18(30-29-17)25-13-4-2-3-12(9-13)20(21,22)23/h2-10H,1H3,(H2,24,26,27)(H2,25,28,29,30)
InChIKeyMPFWBCUUZXOQDH-UHFFFAOYSA-N
XLogP3.80
TPSA148.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine?
The IUPAC name of 2-methylsulfonyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine (CID 53372163) is 2-methylsulfonyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine.
What is the SMILES notation for 2-methylsulfonyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine?
The canonical SMILES for 2-methylsulfonyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine is CS(=O)(=O)c1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)n1.
What is the InChIKey of 2-methylsulfonyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine?
The InChIKey is MPFWBCUUZXOQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N7O3S/c1-34(31,32)19-26-15(24)10-16(27-19)33-14-7-5-11(6-8-14)17-28-18(30-29-17)25-13-4-2-3-12(9-13)20(21,22)23/h2-10H,1H3,(H2,24,26,27)(H2,25,28,29,30).
What are the key properties of 2-methylsulfonyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine?
2-methylsulfonyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine has a molecular weight of 491.46 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine is sourced from PubChem (CID 53372163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).